PC-Compounds ::= { { id { id cid 53383146 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 11, 13, 28, 32, 10, 12, 13, 11, 17, 39, 14, 15, 8, 9, 10, 33, 9, 34, 35, 36, 37, 11, 38, 14, 16, 15, 18, 19, 20, 40, 22, 23, 21, 41, 24, 25, 21, 42, 43, 26, 44, 27, 45, 29, 46, 30, 47, 28, 48, 28, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 7, bottom 11, below 38, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 76962, 10, -4 }, { 81962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45702, 10, -4 }, { 45981, 10, -4 }, { 45702, 10, -4 }, { 80622, 10, -4 }, { 36641, 10, -4 }, { 36641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 67578, 10, -4 }, { 72212, 10, -4 }, { 81711, 10, -4 }, { 87788, 10, -4 }, { 83038, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 45773, 10, -4 }, { 45773, 10, -4 }, { 31284, 10, -4 }, { 31284, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -0, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -5, 10, -1 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 9653, 10, -4 }, { -2, 10, 0 }, { 30347, 10, -4 }, { 3, 10, 0 }, { 14792, 10, -4 }, { 25208, 10, -4 }, { -15, 10, -1 }, { -3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { -45, 10, -1 }, { -9384, 10, -4 }, { -17646, 10, -4 }, { -17646, 10, -4 }, { -7121, 10, -4 }, { 1106, 10, -4 }, { 31, 10, -2 }, { -181, 10, -2 }, { 3454, 10, -4 }, { 36546, 10, -4 }, { 11671, 10, -4 }, { 28329, 10, -4 }, { -88, 10, -2 }, { -331, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { -169, 10, -2 }, { -412, 10, -2 }, { 512, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 10, 12, 12, 13, 14, 16, 17, 17, 18, 19, 19, 20, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 12, 13, 14, 15, 11, 14, 16, 15, 18, 20, 22, 23, 21, 24, 25, 21, 26, 27, 29, 30, 28, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 72, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30000000000000000000000018000000000000003060 C1000000000000815000001E00100000000D2CC1980632C683C00400A803257254008208002122 00088801AE7C980C66B2C4B5BB94302864D611C8E807B8C8808E00400000000000200080000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(4-methoxyphenyl)-2-(2-oxo-3-phenyl-quinox alin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(4-methoxyphenyl)-2-(2-oxo-3-phenyl-1-quin oxalinyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(4-methoxyphenyl)-2-(2-oxo-3-phenyl quinoxalin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(4-methoxyphenyl)-2-(2-oxo-3-phenylquinoxa lin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(4-methoxyphenyl)-2-(2-oxidanylidene-3-phe nyl-quinoxalin-1-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-N-(4-met hoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H23N3O3/c1-32-20-15-13-19(14-16-20)27-25(30)24 (18-11-12-18)29-22-10-6-5-9-21(22)28-23(26(29)31)17-7-3-2-4-8-17/h2-10,13-16,1 8,24H,11-12H2,1H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NIUCVBJREMBXKV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2CC2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=C C=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2CC2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=C C=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 71, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.17394160" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }